2-[3-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N,N-dimethylethanamine

C20H19ClF3N3O — CID 59632984

IUPAC2-[3-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)c1
InChIInChI=1S/C20H19ClF3N3O/c1-26(2)10-11-28-15-7-5-6-14(12-15)18-13-19(20(22,23)24)25-27(18)17-9-4-3-8-16(17)21/h3-9,12-13H,10-11H2,1-2H3
InChIKeyPUPIPJHVFZLASK-UHFFFAOYSA-N
MW409.84 g/mol
LogP5.15
Rot. Bonds6

About 2-[3-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N,N-dimethylethanamine

2-[3-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 59632984) has the molecular formula C20H19ClF3N3O and a molecular weight of 409.84 g/mol. Its IUPAC name is 2-[3-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N,N-dimethylethanamine
PubChem CID59632984
Molecular FormulaC20H19ClF3N3O
Molecular Weight409.84 g/mol
Exact Mass409.12
IUPAC Name2-[3-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)c1
InChIInChI=1S/C20H19ClF3N3O/c1-26(2)10-11-28-15-7-5-6-14(12-15)18-13-19(20(22,23)24)25-27(18)17-9-4-3-8-16(17)21/h3-9,12-13H,10-11H2,1-2H3
InChIKeyPUPIPJHVFZLASK-UHFFFAOYSA-N
XLogP5.15
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.84
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N,N-dimethylethanamine (CID 59632984) is 2-[3-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)c1.
What is the InChIKey of 2-[3-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is PUPIPJHVFZLASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O/c1-26(2)10-11-28-15-7-5-6-14(12-15)18-13-19(20(22,23)24)25-27(18)17-9-4-3-8-16(17)21/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of 2-[3-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N,N-dimethylethanamine?
2-[3-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 409.84 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 59632984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).